[4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate

C16H16BrF3N2O2 — CID 59281249

IUPAC[4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate
SMILESCC(=O)OCC(F)(F)CCn1nc(C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C16H16BrF3N2O2/c1-10-14(17)15(12-3-5-13(18)6-4-12)22(21-10)8-7-16(19,20)9-24-11(2)23/h3-6H,7-9H2,1-2H3
InChIKeyUBLXSZASBZFITM-UHFFFAOYSA-N
MW405.21 g/mol
LogP4.35
Rot. Bonds6

About [4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate

[4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate (PubChem CID 59281249) has the molecular formula C16H16BrF3N2O2 and a molecular weight of 405.21 g/mol. Its IUPAC name is [4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate.

Molecular Properties

Compound Name[4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate
PubChem CID59281249
Molecular FormulaC16H16BrF3N2O2
Molecular Weight405.21 g/mol
Exact Mass404.03
IUPAC Name[4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate
SMILESCC(=O)OCC(F)(F)CCn1nc(C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C16H16BrF3N2O2/c1-10-14(17)15(12-3-5-13(18)6-4-12)22(21-10)8-7-16(19,20)9-24-11(2)23/h3-6H,7-9H2,1-2H3
InChIKeyUBLXSZASBZFITM-UHFFFAOYSA-N
XLogP4.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate?
The IUPAC name of [4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate (CID 59281249) is [4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate.
What is the SMILES notation for [4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate?
The canonical SMILES for [4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate is CC(=O)OCC(F)(F)CCn1nc(C)c(Br)c1-c1ccc(F)cc1.
What is the InChIKey of [4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate?
The InChIKey is UBLXSZASBZFITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2O2/c1-10-14(17)15(12-3-5-13(18)6-4-12)22(21-10)8-7-16(19,20)9-24-11(2)23/h3-6H,7-9H2,1-2H3.
What are the key properties of [4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate?
[4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate has a molecular weight of 405.21 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate is sourced from PubChem (CID 59281249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).